Information card for entry 7160138

Structure parameters

• Formula: C20 H20 N2 O2 S
• Calculated formula: C20 H20 N2 O2 S
• Title of publication: [3+2] Annulation of 2-(phenacylethylidene)cyclobutanones with thioureas for the preparation of cyclobutane-fused imidazolidine-2-thiones and thiazolidine-2-imines
• Authors of publication: Barranco, Stefano; Pagnanini, Alessio; Cuccu, Federico; Caboni, P.; Guillot, Régis; Aitken, David J.; Frongia, Angelo
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2024
• a: 11.754 ± 0.003 Å
• b: 11.915 ± 0.003 Å
• c: 15.389 ± 0.004 Å
• α: 99.849 ± 0.008°
• β: 101.129 ± 0.008°
• γ: 117.442 ± 0.008°
• Cell volume: 1791.1 ± 0.8 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0909
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1206
• Weighted residual factors for all reflections included in the refinement: 0.1402
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No